GENERAL INFO

Title: SbW9_TS-Ole
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1713
Program: Gaussian 09 EM64L-G09RevA.02
Author: Solé-Daura, Albert
Formula: C17H38SbO39Si3TiW9
Calculation type: Geometry optimization Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -3 1

JOB |

Energies

Energy Value Units
Zero-point correction 0.661422 Eh
Thermal correction to Energy 0.748482 Eh
Thermal correction to Enthalpy 0.749426 Eh
Thermal correction to Gibbs Free Energy 0.542976 Eh
Sum of electronic and zero-point Energies -5149.186465 Eh
Sum of electronic and thermal Energies -5149.099405 Eh
Sum of electronic and thermal Enthalpies -5149.098461 Eh
Sum of electronic and thermal Free Energies -5149.304911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9574 12.7905 0.4443 17.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-694.5922 -721.0413 -763.8995 49.2369 21.3578 20.7698

Report data Creative Commons License
This HTML file Creative Commons License